methyl[2-(piperidin-1-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 474165
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: n1c(noc1CN(CCN1CCCCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCN1CCCCC1
• InChI: InChI=1S/C18H23F3N4O/c1-24(11-12-25-9-3-2-4-10-25)13-16-22-17(23-26-16)14-5-7-15(8-6-14)18(19,20)21/h5-8H,2-4,9-13H2,1H3
• InChIKey: KDVWHMSJJUADCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(piperidin-1-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl[2-(piperidin-1-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-2-(1-piperidinyl)-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7583718
• LogD (pH = 7.4): 2.48362
• Log P: 3.9218466
• 摩尔折射率: 106.0897 cm^3
• 极化性: 35.623806 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.53
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6